USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 ASN : amide:sc= -0.716 X(o=0.28,f=0.096) USER MOD Set 1.2: A 12 SER OG : rot 86:sc= 1 USER MOD Single : A 5 LYS NZ :NH3+ -112:sc= -0.0431! (180deg=-1.18!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 8.297 -3.234 1.010 1.00 0.00 N ATOM 9 CA CYS A 2 6.901 -2.905 1.242 1.00 0.00 C ATOM 10 C CYS A 2 6.639 -1.425 0.983 1.00 0.00 C ATOM 11 O CYS A 2 5.684 -1.071 0.296 1.00 0.00 O ATOM 12 CB CYS A 2 6.490 -3.287 2.669 1.00 0.00 C ATOM 13 SG CYS A 2 7.701 -2.834 3.951 1.00 0.00 S ATOM 0 HA CYS A 2 6.295 -3.481 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.539 -2.808 2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.323 -4.363 2.709 1.00 0.00 H new ATOM 18 N ALA A 3 7.491 -0.568 1.536 1.00 0.00 N ATOM 19 CA ALA A 3 7.354 0.876 1.373 1.00 0.00 C ATOM 20 C ALA A 3 7.441 1.283 -0.094 1.00 0.00 C ATOM 21 O ALA A 3 8.277 0.772 -0.838 1.00 0.00 O ATOM 22 CB ALA A 3 8.416 1.600 2.186 1.00 0.00 C ATOM 0 H ALA A 3 8.289 -0.851 2.105 1.00 0.00 H new ATOM 0 HA ALA A 3 6.368 1.162 1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.303 2.676 2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.302 1.348 3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.406 1.295 1.845 1.00 0.00 H new ATOM 28 N GLY A 4 6.572 2.200 -0.502 1.00 0.00 N ATOM 29 CA GLY A 4 6.566 2.657 -1.878 1.00 0.00 C ATOM 30 C GLY A 4 5.495 1.980 -2.710 1.00 0.00 C ATOM 31 O GLY A 4 5.084 2.499 -3.748 1.00 0.00 O ATOM 0 H GLY A 4 5.871 2.636 0.097 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.410 3.736 -1.899 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.542 2.468 -2.325 1.00 0.00 H new ATOM 35 N LYS A 5 5.046 0.816 -2.254 1.00 0.00 N ATOM 36 CA LYS A 5 4.019 0.056 -2.958 1.00 0.00 C ATOM 37 C LYS A 5 2.692 0.777 -2.991 1.00 0.00 C ATOM 38 O LYS A 5 2.475 1.727 -2.263 1.00 0.00 O ATOM 39 CB LYS A 5 3.806 -1.309 -2.318 1.00 0.00 C ATOM 40 CG LYS A 5 4.657 -2.377 -2.945 1.00 0.00 C ATOM 41 CD LYS A 5 4.170 -3.778 -2.599 1.00 0.00 C ATOM 42 CE LYS A 5 4.157 -4.024 -1.099 1.00 0.00 C ATOM 43 NZ LYS A 5 3.686 -5.396 -0.765 1.00 0.00 N ATOM 0 H LYS A 5 5.379 0.376 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 5 4.383 -0.062 -3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.032 -1.247 -1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.756 -1.588 -2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.656 -2.251 -4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.688 -2.260 -2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.166 -3.921 -2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.813 -4.514 -3.081 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.160 -3.877 -0.698 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.511 -3.291 -0.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.764 -5.340 -0.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.590 -5.952 -1.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.375 -5.856 -0.136 1.00 0.00 H new ATOM 57 N SER A 6 1.802 0.289 -3.826 1.00 0.00 N ATOM 58 CA SER A 6 0.472 0.856 -3.940 1.00 0.00 C ATOM 59 C SER A 6 -0.467 0.134 -2.978 1.00 0.00 C ATOM 60 O SER A 6 -0.244 -1.034 -2.654 1.00 0.00 O ATOM 61 CB SER A 6 -0.023 0.731 -5.376 1.00 0.00 C ATOM 62 OG SER A 6 0.978 1.155 -6.288 1.00 0.00 O ATOM 0 H SER A 6 1.975 -0.506 -4.442 1.00 0.00 H new ATOM 0 HA SER A 6 0.498 1.914 -3.679 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.297 -0.304 -5.583 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.923 1.332 -5.510 1.00 0.00 H new ATOM 0 HG SER A 6 0.644 1.066 -7.205 1.00 0.00 H new ATOM 68 N CYS A 7 -1.496 0.827 -2.512 1.00 0.00 N ATOM 69 CA CYS A 7 -2.448 0.247 -1.578 1.00 0.00 C ATOM 70 C CYS A 7 -3.709 1.093 -1.523 1.00 0.00 C ATOM 71 O CYS A 7 -3.805 2.121 -2.195 1.00 0.00 O ATOM 72 CB CYS A 7 -1.824 0.145 -0.180 1.00 0.00 C ATOM 73 SG CYS A 7 -1.672 1.730 0.706 1.00 0.00 S ATOM 0 H CYS A 7 -1.693 1.795 -2.767 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.709 -0.754 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.426 -0.536 0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.833 -0.301 -0.271 1.00 0.00 H new ATOM 78 N ASN A 8 -4.674 0.659 -0.725 1.00 0.00 N ATOM 79 CA ASN A 8 -5.932 1.381 -0.577 1.00 0.00 C ATOM 80 C ASN A 8 -6.574 1.072 0.766 1.00 0.00 C ATOM 81 O ASN A 8 -6.440 -0.035 1.293 1.00 0.00 O ATOM 82 CB ASN A 8 -6.935 1.055 -1.699 1.00 0.00 C ATOM 83 CG ASN A 8 -6.510 -0.088 -2.600 1.00 0.00 C ATOM 84 OD1 ASN A 8 -5.812 0.113 -3.590 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.909 -1.295 -2.243 1.00 0.00 N ATOM 0 H ASN A 8 -4.610 -0.193 -0.168 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.686 2.441 -0.639 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.898 0.810 -1.250 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.084 1.947 -2.308 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.638 -2.107 -2.798 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.488 -1.416 -1.412 1.00 0.00 H new ATOM 92 N ILE A 9 -7.275 2.067 1.304 1.00 0.00 N ATOM 93 CA ILE A 9 -7.968 1.959 2.592 1.00 0.00 C ATOM 94 C ILE A 9 -8.976 0.804 2.591 1.00 0.00 C ATOM 95 O ILE A 9 -9.389 0.327 3.646 1.00 0.00 O ATOM 96 CB ILE A 9 -8.702 3.279 2.935 1.00 0.00 C ATOM 97 CG1 ILE A 9 -7.754 4.472 2.777 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.262 3.237 4.352 1.00 0.00 C ATOM 99 CD1 ILE A 9 -8.427 5.814 2.976 1.00 0.00 C ATOM 0 H ILE A 9 -7.381 2.978 0.858 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.209 1.760 3.349 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.534 3.395 2.241 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.939 4.374 3.494 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.309 4.442 1.782 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.773 4.175 4.569 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.967 2.411 4.440 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.447 3.095 5.061 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.694 6.611 2.849 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.224 5.934 2.242 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.848 5.865 3.980 1.00 0.00 H new ATOM 111 N LEU A 10 -9.360 0.364 1.393 1.00 0.00 N ATOM 112 CA LEU A 10 -10.314 -0.733 1.220 1.00 0.00 C ATOM 113 C LEU A 10 -9.915 -1.973 2.024 1.00 0.00 C ATOM 114 O LEU A 10 -10.770 -2.755 2.430 1.00 0.00 O ATOM 115 CB LEU A 10 -10.418 -1.101 -0.261 1.00 0.00 C ATOM 116 CG LEU A 10 -10.951 0.007 -1.169 1.00 0.00 C ATOM 117 CD1 LEU A 10 -10.774 -0.375 -2.629 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.415 0.287 -0.866 1.00 0.00 C ATOM 0 H LEU A 10 -9.019 0.757 0.516 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.279 -0.388 1.591 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.431 -1.397 -0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.066 -1.972 -0.358 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.381 0.916 -0.977 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.158 0.424 -3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.715 -0.528 -2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.321 -1.295 -2.833 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.777 1.079 -1.522 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.000 -0.618 -1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.518 0.601 0.173 1.00 0.00 H new ATOM 130 N GLY A 11 -8.617 -2.149 2.246 1.00 0.00 N ATOM 131 CA GLY A 11 -8.148 -3.298 2.998 1.00 0.00 C ATOM 132 C GLY A 11 -7.818 -4.469 2.102 1.00 0.00 C ATOM 133 O GLY A 11 -7.180 -5.428 2.529 1.00 0.00 O ATOM 0 H GLY A 11 -7.884 -1.519 1.920 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.263 -3.019 3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.911 -3.596 3.717 1.00 0.00 H new ATOM 137 N SER A 12 -8.254 -4.381 0.855 1.00 0.00 N ATOM 138 CA SER A 12 -8.010 -5.421 -0.129 1.00 0.00 C ATOM 139 C SER A 12 -6.540 -5.452 -0.515 1.00 0.00 C ATOM 140 O SER A 12 -5.969 -6.511 -0.772 1.00 0.00 O ATOM 141 CB SER A 12 -8.866 -5.163 -1.369 1.00 0.00 C ATOM 142 OG SER A 12 -8.684 -3.833 -1.836 1.00 0.00 O ATOM 0 H SER A 12 -8.786 -3.587 0.498 1.00 0.00 H new ATOM 0 HA SER A 12 -8.277 -6.385 0.303 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.599 -5.870 -2.155 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.917 -5.331 -1.133 1.00 0.00 H new ATOM 0 HG SER A 12 -7.907 -3.799 -2.432 1.00 0.00 H new ATOM 148 N ASP A 13 -5.949 -4.268 -0.568 1.00 0.00 N ATOM 149 CA ASP A 13 -4.559 -4.109 -0.948 1.00 0.00 C ATOM 150 C ASP A 13 -3.795 -3.320 0.105 1.00 0.00 C ATOM 151 O ASP A 13 -3.348 -2.217 -0.163 1.00 0.00 O ATOM 152 CB ASP A 13 -4.487 -3.365 -2.284 1.00 0.00 C ATOM 153 CG ASP A 13 -5.314 -4.032 -3.365 1.00 0.00 C ATOM 154 OD1 ASP A 13 -4.835 -5.010 -3.970 1.00 0.00 O ATOM 155 OD2 ASP A 13 -6.471 -3.591 -3.575 1.00 0.00 O ATOM 0 H ASP A 13 -6.422 -3.392 -0.348 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.107 -5.097 -1.038 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.834 -2.341 -2.145 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.448 -3.308 -2.609 1.00 0.00 H new ATOM 160 N PRO A 14 -3.644 -3.850 1.328 1.00 0.00 N ATOM 161 CA PRO A 14 -2.920 -3.155 2.392 1.00 0.00 C ATOM 162 C PRO A 14 -1.400 -3.263 2.206 1.00 0.00 C ATOM 163 O PRO A 14 -0.898 -3.154 1.089 1.00 0.00 O ATOM 164 CB PRO A 14 -3.404 -3.876 3.649 1.00 0.00 C ATOM 165 CG PRO A 14 -3.669 -5.263 3.196 1.00 0.00 C ATOM 166 CD PRO A 14 -4.162 -5.153 1.776 1.00 0.00 C ATOM 0 HA PRO A 14 -3.108 -2.082 2.419 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.651 -3.852 4.437 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.303 -3.411 4.053 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.765 -5.869 3.249 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.413 -5.745 3.830 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.786 -5.968 1.157 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.250 -5.190 1.726 1.00 0.00 H new ATOM 174 N CYS A 15 -0.662 -3.464 3.287 1.00 0.00 N ATOM 175 CA CYS A 15 0.783 -3.559 3.194 1.00 0.00 C ATOM 176 C CYS A 15 1.323 -4.705 4.031 1.00 0.00 C ATOM 177 O CYS A 15 0.699 -5.128 5.005 1.00 0.00 O ATOM 178 CB CYS A 15 1.415 -2.245 3.635 1.00 0.00 C ATOM 179 SG CYS A 15 0.849 -0.817 2.663 1.00 0.00 S ATOM 0 H CYS A 15 -1.037 -3.563 4.230 1.00 0.00 H new ATOM 0 HA CYS A 15 1.042 -3.758 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.186 -2.074 4.687 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.499 -2.325 3.554 1.00 0.00 H new ATOM 184 N ASP A 16 2.488 -5.196 3.626 1.00 0.00 N ATOM 185 CA ASP A 16 3.162 -6.296 4.303 1.00 0.00 C ATOM 186 C ASP A 16 3.515 -5.894 5.729 1.00 0.00 C ATOM 187 O ASP A 16 3.686 -4.705 6.015 1.00 0.00 O ATOM 188 CB ASP A 16 4.443 -6.678 3.553 1.00 0.00 C ATOM 189 CG ASP A 16 4.313 -6.509 2.051 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.505 -7.217 1.423 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.997 -5.629 1.491 1.00 0.00 O ATOM 0 H ASP A 16 2.994 -4.840 2.815 1.00 0.00 H new ATOM 0 HA ASP A 16 2.489 -7.153 4.323 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.268 -6.063 3.914 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.696 -7.714 3.778 1.00 0.00 H new ATOM 196 N ALA A 17 3.616 -6.882 6.614 1.00 0.00 N ATOM 197 CA ALA A 17 3.944 -6.638 8.015 1.00 0.00 C ATOM 198 C ALA A 17 5.187 -5.762 8.145 1.00 0.00 C ATOM 199 O ALA A 17 6.248 -6.085 7.613 1.00 0.00 O ATOM 200 CB ALA A 17 4.145 -7.956 8.747 1.00 0.00 C ATOM 0 H ALA A 17 3.474 -7.865 6.383 1.00 0.00 H new ATOM 0 HA ALA A 17 3.109 -6.106 8.470 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.389 -7.759 9.791 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.230 -8.545 8.693 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.961 -8.510 8.282 1.00 0.00 H new ATOM 206 N GLY A 18 5.032 -4.644 8.838 1.00 0.00 N ATOM 207 CA GLY A 18 6.129 -3.715 9.014 1.00 0.00 C ATOM 208 C GLY A 18 5.824 -2.383 8.365 1.00 0.00 C ATOM 209 O GLY A 18 6.111 -1.326 8.923 1.00 0.00 O ATOM 0 H GLY A 18 4.159 -4.362 9.285 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.320 -3.570 10.077 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.038 -4.134 8.582 1.00 0.00 H new ATOM 213 N CYS A 19 5.222 -2.441 7.188 1.00 0.00 N ATOM 214 CA CYS A 19 4.851 -1.243 6.455 1.00 0.00 C ATOM 215 C CYS A 19 3.357 -0.972 6.584 1.00 0.00 C ATOM 216 O CYS A 19 2.552 -1.898 6.677 1.00 0.00 O ATOM 217 CB CYS A 19 5.246 -1.366 4.984 1.00 0.00 C ATOM 218 SG CYS A 19 7.014 -1.061 4.657 1.00 0.00 S ATOM 0 H CYS A 19 4.979 -3.313 6.717 1.00 0.00 H new ATOM 0 HA CYS A 19 5.391 -0.401 6.887 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.990 -2.366 4.633 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.653 -0.662 4.400 1.00 0.00 H new ATOM 223 N PHE A 20 2.992 0.300 6.591 1.00 0.00 N ATOM 224 CA PHE A 20 1.596 0.690 6.714 1.00 0.00 C ATOM 225 C PHE A 20 1.083 1.321 5.426 1.00 0.00 C ATOM 226 O PHE A 20 1.843 1.944 4.685 1.00 0.00 O ATOM 227 CB PHE A 20 1.396 1.643 7.903 1.00 0.00 C ATOM 228 CG PHE A 20 2.245 2.887 7.877 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.863 3.991 7.131 1.00 0.00 C ATOM 230 CD2 PHE A 20 3.410 2.960 8.623 1.00 0.00 C ATOM 231 CE1 PHE A 20 2.631 5.140 7.124 1.00 0.00 C ATOM 232 CE2 PHE A 20 4.181 4.107 8.623 1.00 0.00 C ATOM 233 CZ PHE A 20 3.790 5.198 7.871 1.00 0.00 C ATOM 0 H PHE A 20 3.643 1.081 6.513 1.00 0.00 H new ATOM 0 HA PHE A 20 1.015 -0.214 6.899 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.347 1.939 7.939 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.605 1.099 8.824 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.954 3.953 6.548 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.720 2.110 9.212 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.325 5.992 6.535 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.087 4.150 9.209 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.391 6.095 7.868 1.00 0.00 H new ATOM 243 N CYS A 21 -0.207 1.154 5.173 1.00 0.00 N ATOM 244 CA CYS A 21 -0.839 1.710 3.986 1.00 0.00 C ATOM 245 C CYS A 21 -1.224 3.162 4.247 1.00 0.00 C ATOM 246 O CYS A 21 -2.064 3.443 5.104 1.00 0.00 O ATOM 247 CB CYS A 21 -2.079 0.883 3.601 1.00 0.00 C ATOM 248 SG CYS A 21 -3.034 1.568 2.206 1.00 0.00 S ATOM 0 H CYS A 21 -0.841 0.633 5.780 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.135 1.673 3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.762 -0.129 3.347 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.733 0.804 4.470 1.00 0.00 H new ATOM 253 N LEU A 22 -0.600 4.082 3.524 1.00 0.00 N ATOM 254 CA LEU A 22 -0.878 5.498 3.693 1.00 0.00 C ATOM 255 C LEU A 22 -1.726 6.016 2.537 1.00 0.00 C ATOM 256 O LEU A 22 -1.334 5.907 1.376 1.00 0.00 O ATOM 257 CB LEU A 22 0.434 6.281 3.771 1.00 0.00 C ATOM 258 CG LEU A 22 0.293 7.761 4.127 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.236 7.919 5.543 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.627 8.472 3.969 1.00 0.00 C ATOM 0 H LEU A 22 0.102 3.871 2.815 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.433 5.637 4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.078 5.806 4.512 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.942 6.203 2.810 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.422 8.217 3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.330 8.979 5.780 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.213 7.441 5.622 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.455 7.451 6.244 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.511 9.525 4.226 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.363 8.016 4.631 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.965 8.386 2.936 1.00 0.00 H new ATOM 272 N PRO A 23 -2.903 6.581 2.840 1.00 0.00 N ATOM 273 CA PRO A 23 -3.813 7.114 1.822 1.00 0.00 C ATOM 274 C PRO A 23 -3.220 8.305 1.072 1.00 0.00 C ATOM 275 O PRO A 23 -2.715 9.248 1.680 1.00 0.00 O ATOM 276 CB PRO A 23 -5.047 7.555 2.621 1.00 0.00 C ATOM 277 CG PRO A 23 -4.918 6.888 3.949 1.00 0.00 C ATOM 278 CD PRO A 23 -3.445 6.742 4.194 1.00 0.00 C ATOM 0 HA PRO A 23 -4.030 6.370 1.056 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.079 8.639 2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.967 7.256 2.119 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.387 7.483 4.732 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.412 5.916 3.948 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.030 7.617 4.694 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.223 5.880 4.823 1.00 0.00 H new ATOM 286 N VAL A 24 -3.295 8.251 -0.249 1.00 0.00 N ATOM 287 CA VAL A 24 -2.781 9.315 -1.096 1.00 0.00 C ATOM 288 C VAL A 24 -3.940 10.141 -1.649 1.00 0.00 C ATOM 289 O VAL A 24 -3.761 11.266 -2.114 1.00 0.00 O ATOM 290 CB VAL A 24 -1.926 8.754 -2.262 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.796 8.211 -3.389 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.961 9.810 -2.781 1.00 0.00 C ATOM 0 H VAL A 24 -3.711 7.473 -0.761 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.137 9.949 -0.486 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.344 7.920 -1.870 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.160 7.827 -4.187 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.425 7.407 -3.008 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.426 9.010 -3.780 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.372 9.394 -3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.524 10.671 -3.141 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.296 10.122 -1.976 1.00 0.00 H new ATOM 302 N GLY A 25 -5.133 9.561 -1.597 1.00 0.00 N ATOM 303 CA GLY A 25 -6.310 10.237 -2.096 1.00 0.00 C ATOM 304 C GLY A 25 -7.538 9.958 -1.256 1.00 0.00 C ATOM 305 O GLY A 25 -7.489 10.032 -0.032 1.00 0.00 O ATOM 0 H GLY A 25 -5.304 8.630 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.126 11.311 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.497 9.923 -3.123 1.00 0.00 H new ATOM 309 N ILE A 26 -8.643 9.638 -1.919 1.00 0.00 N ATOM 310 CA ILE A 26 -9.899 9.354 -1.230 1.00 0.00 C ATOM 311 C ILE A 26 -9.884 7.973 -0.596 1.00 0.00 C ATOM 312 O ILE A 26 -10.454 7.754 0.469 1.00 0.00 O ATOM 313 CB ILE A 26 -11.109 9.462 -2.182 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.870 8.653 -3.463 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.385 10.920 -2.507 1.00 0.00 C ATOM 316 CD1 ILE A 26 -12.059 8.627 -4.401 1.00 0.00 C ATOM 0 H ILE A 26 -8.696 9.568 -2.935 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.999 10.106 -0.447 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.983 9.044 -1.683 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.012 9.070 -3.990 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.610 7.630 -3.192 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.240 10.987 -3.179 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.603 11.463 -1.587 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.510 11.357 -2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.813 8.036 -5.283 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.914 8.182 -3.892 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.306 9.645 -4.703 1.00 0.00 H new ATOM 328 N VAL A 27 -9.232 7.043 -1.268 1.00 0.00 N ATOM 329 CA VAL A 27 -9.144 5.679 -0.782 1.00 0.00 C ATOM 330 C VAL A 27 -7.819 5.043 -1.195 1.00 0.00 C ATOM 331 O VAL A 27 -7.265 4.219 -0.469 1.00 0.00 O ATOM 332 CB VAL A 27 -10.331 4.818 -1.282 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.339 4.705 -2.800 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.309 3.441 -0.636 1.00 0.00 C ATOM 0 H VAL A 27 -8.754 7.208 -2.154 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.192 5.717 0.306 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.251 5.321 -0.985 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.185 4.094 -3.115 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.426 5.699 -3.238 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.412 4.241 -3.135 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.151 2.854 -1.002 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.377 2.935 -0.889 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.383 3.546 0.446 1.00 0.00 H new ATOM 344 N ALA A 28 -7.311 5.436 -2.358 1.00 0.00 N ATOM 345 CA ALA A 28 -6.047 4.909 -2.854 1.00 0.00 C ATOM 346 C ALA A 28 -4.883 5.502 -2.077 1.00 0.00 C ATOM 347 O ALA A 28 -4.983 6.616 -1.558 1.00 0.00 O ATOM 348 CB ALA A 28 -5.892 5.207 -4.336 1.00 0.00 C ATOM 0 H ALA A 28 -7.755 6.117 -2.974 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.047 3.828 -2.713 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.942 4.806 -4.690 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.710 4.744 -4.888 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.913 6.285 -4.494 1.00 0.00 H new ATOM 354 N GLY A 29 -3.790 4.763 -1.998 1.00 0.00 N ATOM 355 CA GLY A 29 -2.621 5.228 -1.288 1.00 0.00 C ATOM 356 C GLY A 29 -1.385 4.432 -1.644 1.00 0.00 C ATOM 357 O GLY A 29 -1.346 3.767 -2.683 1.00 0.00 O ATOM 0 H GLY A 29 -3.692 3.839 -2.418 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.453 6.280 -1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.799 5.160 -0.215 1.00 0.00 H new ATOM 361 N VAL A 30 -0.385 4.492 -0.781 1.00 0.00 N ATOM 362 CA VAL A 30 0.864 3.772 -0.986 1.00 0.00 C ATOM 363 C VAL A 30 1.416 3.262 0.333 1.00 0.00 C ATOM 364 O VAL A 30 1.172 3.844 1.390 1.00 0.00 O ATOM 365 CB VAL A 30 1.956 4.634 -1.662 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.583 4.977 -3.097 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.229 5.899 -0.861 1.00 0.00 C ATOM 0 H VAL A 30 -0.414 5.039 0.079 1.00 0.00 H new ATOM 0 HA VAL A 30 0.619 2.943 -1.649 1.00 0.00 H new ATOM 0 HB VAL A 30 2.871 4.042 -1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.371 5.583 -3.543 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.463 4.058 -3.671 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.647 5.535 -3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.001 6.486 -1.359 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.315 6.488 -0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.567 5.630 0.140 1.00 0.00 H new ATOM 377 N CYS A 31 2.168 2.179 0.264 1.00 0.00 N ATOM 378 CA CYS A 31 2.765 1.602 1.441 1.00 0.00 C ATOM 379 C CYS A 31 3.936 2.440 1.915 1.00 0.00 C ATOM 380 O CYS A 31 4.678 2.998 1.112 1.00 0.00 O ATOM 381 CB CYS A 31 3.227 0.191 1.148 1.00 0.00 C ATOM 382 SG CYS A 31 1.873 -0.993 0.926 1.00 0.00 S ATOM 0 H CYS A 31 2.377 1.683 -0.603 1.00 0.00 H new ATOM 0 HA CYS A 31 2.014 1.578 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.841 0.200 0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.864 -0.149 1.964 1.00 0.00 H new ATOM 387 N VAL A 32 4.095 2.538 3.219 1.00 0.00 N ATOM 388 CA VAL A 32 5.173 3.320 3.798 1.00 0.00 C ATOM 389 C VAL A 32 5.845 2.544 4.923 1.00 0.00 C ATOM 390 O VAL A 32 5.182 1.788 5.635 1.00 0.00 O ATOM 391 CB VAL A 32 4.644 4.644 4.363 1.00 0.00 C ATOM 392 CG1 VAL A 32 5.776 5.496 4.914 1.00 0.00 C ATOM 393 CG2 VAL A 32 3.847 5.410 3.319 1.00 0.00 C ATOM 0 H VAL A 32 3.489 2.084 3.903 1.00 0.00 H new ATOM 0 HA VAL A 32 5.894 3.526 3.007 1.00 0.00 H new ATOM 0 HB VAL A 32 3.971 4.405 5.187 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.371 6.428 5.308 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.283 4.955 5.713 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.486 5.717 4.117 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.486 6.344 3.750 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.485 5.629 2.463 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.998 4.808 2.995 1.00 0.00 H new